3-amino-4-methyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide

C13H12N4O4 — CID 44568416

IUPAC3-amino-4-methyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide
SMILESCc1ccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])o2)cc1N
InChIInChI=1S/C13H12N4O4/c1-8-2-3-9(6-11(8)14)13(18)16-15-7-10-4-5-12(21-10)17(19)20/h2-7H,14H2,1H3,(H,16,18)/b15-7+
InChIKeySAOBUABXRQOTSL-VIZOYTHASA-N
MW288.26 g/mol
LogP1.84
Rot. Bonds4

About 3-amino-4-methyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide

3-amino-4-methyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide (PubChem CID 44568416) has the molecular formula C13H12N4O4 and a molecular weight of 288.26 g/mol. Its IUPAC name is 3-amino-4-methyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name3-amino-4-methyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide
PubChem CID44568416
Molecular FormulaC13H12N4O4
Molecular Weight288.26 g/mol
Exact Mass288.09
IUPAC Name3-amino-4-methyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide
SMILESCc1ccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])o2)cc1N
InChIInChI=1S/C13H12N4O4/c1-8-2-3-9(6-11(8)14)13(18)16-15-7-10-4-5-12(21-10)17(19)20/h2-7H,14H2,1H3,(H,16,18)/b15-7+
InChIKeySAOBUABXRQOTSL-VIZOYTHASA-N
XLogP1.84
TPSA123.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Nifuroxazide
CID 5337997
N-(3,4-dimethylphenyl)-N'-[(E)-(5-nitrofuran-2-yl)methylideneamino]butanediamide
CID 6875690
Benzoic acid, 4-hydroxy-, [(5-nitro-2-furanyl)methylene]hydrazide
CID 13764
2-methyl-N-[(E)-(2-nitrophenyl)methylideneamino]furan-3-carboxamide
CID 6868899
N'-[(5-bromo-2-furyl)methylene]-3,5-bisnitrobenzohydrazide
CID 9607922
[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]thiourea
CID 5333106
2,5-dimethyl-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]furan-3-carboxamide
CID 2094278
2-hydroxy-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-2-phenylacetamide
CID 5334509
N'-[(E)-(5-nitrofuran-2-yl)methylidene]-3-(4-propoxyphenyl)propanehydrazide
CID 9663344
N'-[(E)-furan-3-ylmethylidene]-2-methyl-3-nitrobenzohydrazide
CID 25237172
N'-[(E)-(5-nitrofuran-2-yl)methylidene]cyclopentanecarbohydrazide
CID 25237242
5-(4-Methyl-3-nitrophenyl)-2-furaldehyde oxime
CID 46499861

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-methyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide?
The IUPAC name of 3-amino-4-methyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide (CID 44568416) is 3-amino-4-methyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide.
What is the SMILES notation for 3-amino-4-methyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide?
The canonical SMILES for 3-amino-4-methyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide is Cc1ccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])o2)cc1N.
What is the InChIKey of 3-amino-4-methyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide?
The InChIKey is SAOBUABXRQOTSL-VIZOYTHASA-N. The full InChI is InChI=1S/C13H12N4O4/c1-8-2-3-9(6-11(8)14)13(18)16-15-7-10-4-5-12(21-10)17(19)20/h2-7H,14H2,1H3,(H,16,18)/b15-7+.
What are the key properties of 3-amino-4-methyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide?
3-amino-4-methyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide has a molecular weight of 288.26 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-methyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide is sourced from PubChem (CID 44568416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).